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Compound Detail

CHEMBL3217842

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COc1ccc2cc3[n+](cc2c1OCCCN)CCc1cc2c(cc1-3)OCO2

Basic Information

ChEMBL ID CHEMBL3217842
Phase Preclinical
Structure Type MOL
InChI Key WRRUXXWWAOHIOC-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
1
PK Parameters
1
Publications
0
Known Names

Molecular Properties

379.4
MW (Da)
2.82
ALogP
5
HBA
1
HBD
66.8
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N2O4+
MW 379.44
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 1.20

Activity Summary

Ki 3 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
Ki 5.43 5.1 3730.0 3

Pharmacokinetic Data

Parameter Value Units Species
Ka 2.56 10'-6/M Not specified

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C0MD00209G Unchecked 6

Data from ChEMBL 36 via Core Engine